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Lennard-Jones Centre



  • BA (MA) Cantab, 1994
  • PhD, MIT, 2001


  • Atomistic and first principles (ab initio) electronic structure simulation: density functional theory, quantum chemistry
  • Molecular dynamics: multi-scale modelling, QM/MM
  • Bayesian inference: reconstructing potential energy surfaces and free energy surfaces from noisy MD data
  • Force field development: creating first principles interatomic potentials directly from quantum mechanical data
  • Sampling, free energy calculations: global configurational sampling, adaptive exploration of phase space


Key publications: 
Professor of Molecular Modelling, Department of Engineering
Professor Gabor  Csanyi

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